3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide

C18H22BrN5O2 — CID 121075278

IUPAC3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C18H22BrN5O2/c1-13-11-16(24-7-9-26-10-8-24)23-18(22-13)21-6-5-20-17(25)14-3-2-4-15(19)12-14/h2-4,11-12H,5-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyCVOSPJNNJLFNKK-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.23
Rot. Bonds6

About 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide

3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 121075278) has the molecular formula C18H22BrN5O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
PubChem CID121075278
Molecular FormulaC18H22BrN5O2
Molecular Weight420.31 g/mol
Exact Mass419.10
IUPAC Name3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
SMILESCc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C18H22BrN5O2/c1-13-11-16(24-7-9-26-10-8-24)23-18(22-13)21-6-5-20-17(25)14-3-2-4-15(19)12-14/h2-4,11-12H,5-10H2,1H3,(H,20,25)(H,21,22,23)
InChIKeyCVOSPJNNJLFNKK-UHFFFAOYSA-N
XLogP2.23
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 121075246
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-nitrobenzamide
CID 121075284
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-3-(trifluoromethoxy)benzamide
CID 122295200
4-(dimethylamino)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295171
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-4-pentoxybenzamide
CID 122295213
3,4,5-trimethoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075232
2-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]propanamide
CID 121075210
2-(2-chloro-6-fluorophenyl)-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122295266
1-(2-ethylphenyl)-3-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]urea
CID 121075703
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122295248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide (CID 121075278) is 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide is Cc1cc(N2CCOCC2)nc(NCCNC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
The InChIKey is CVOSPJNNJLFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c1-13-11-16(24-7-9-26-10-8-24)23-18(22-13)21-6-5-20-17(25)14-3-2-4-15(19)12-14/h2-4,11-12H,5-10H2,1H3,(H,20,25)(H,21,22,23).
What are the key properties of 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide?
3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 420.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 121075278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).